fb16dfecae
Commit b7f05445c0 has added WWW entries to port Makefiles based on
WWW: lines in pkg-descr files.
This commit removes the WWW: lines of moved-over URLs from these
pkg-descr files.
Approved by: portmgr (tcberner)
32 lines
1.6 KiB
Plaintext
32 lines
1.6 KiB
Plaintext
MPQC is the Massively Parallel Quantum Chemistry Program. It computes
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properties of atoms and molecules from first principles using the time
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independent Schrodinger equation. It runs on a wide range of architectures
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ranging from single many-core computers to massively parallel computers.
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Its design is object oriented, using the C++ programming language.
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Capabilities
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* Closed shell, unrestricted and general restricted open shell Hartree-Fock
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energies and gradients.
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* Closed shell, unrestricted and general restricted open shell density
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functional theory energies and gradients.
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* Second order open shell perturbation theory (OPT2[2]) and Z-averaged
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perturbation theory (ZAPT2) energies.
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* Second order closed shell Moller-Plesset perturbation theory energies and
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gradients.
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* Second order Moller-Plesset perturbation theory including an R12/F12
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correlation factor. Energies of closed- and open-shell systems are
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supported.
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* Explicitly-correlated R12/F12 coupled-cluster methods via interface to
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Psi3 code and via native (experimental) implementation.
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* Explicitly-correlated multireference methods (MRCI, CASPT2) via
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interfaces to GAMESS and MOLCAS codes.
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* Robust internal coordinate geometry optimizer that efficiently optimizes
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molecules with many degrees of freedom. Nearly arbitrary internal
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coordinate constraints can be handled.
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You can also validate your mpqc binaries when you employ other settings by:
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% make validate >& validate.log &
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(it may take few days, though)
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For details, please see file:///usr/local/share/doc/mpqc/hierarchy.html
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or http://www.mpqc.org/mpqc-html/mpqcval.html
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